1-[butyl(2,2-dimethylpropoxy)phosphoryl]oxyheptadecane

C26H55O3P — CID 91716431

IUPAC1-[butyl(2,2-dimethylpropoxy)phosphoryl]oxyheptadecane
SMILESCCCCCCCCCCCCCCCCCOP(=O)(CCCC)OCC(C)(C)C
InChIInChI=1S/C26H55O3P/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28-30(27,24-9-7-2)29-25-26(3,4)5/h6-25H2,1-5H3
InChIKeyCTOMBIUZLVJKTL-UHFFFAOYSA-N
MW446.70 g/mol
LogP9.93
Rot. Bonds22

About 1-[butyl(2,2-dimethylpropoxy)phosphoryl]oxyheptadecane

1-[butyl(2,2-dimethylpropoxy)phosphoryl]oxyheptadecane (PubChem CID 91716431) has the molecular formula C26H55O3P and a molecular weight of 446.70 g/mol. Its IUPAC name is 1-[butyl(2,2-dimethylpropoxy)phosphoryl]oxyheptadecane.

Molecular Properties

Compound Name1-[butyl(2,2-dimethylpropoxy)phosphoryl]oxyheptadecane
PubChem CID91716431
Molecular FormulaC26H55O3P
Molecular Weight446.70 g/mol
Exact Mass446.39
IUPAC Name1-[butyl(2,2-dimethylpropoxy)phosphoryl]oxyheptadecane
SMILESCCCCCCCCCCCCCCCCCOP(=O)(CCCC)OCC(C)(C)C
InChIInChI=1S/C26H55O3P/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28-30(27,24-9-7-2)29-25-26(3,4)5/h6-25H2,1-5H3
InChIKeyCTOMBIUZLVJKTL-UHFFFAOYSA-N
XLogP9.93
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.70
LogP ≤ 59.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

1-[butyl(hexoxy)phosphoryl]oxyoctadecane
CID 91716589
1-[butyl(pentoxy)phosphoryl]oxypentadecane
CID 91716553
1-[butyl(hexoxy)phosphoryl]oxyhexadecane
CID 91716578
1-[butoxy(butyl)phosphoryl]oxyheptane
CID 88847148
1-dihexoxyphosphoryltetradecane
CID 151638840
1-dioctoxyphosphoryldecane
CID 141369437
1-didecoxyphosphoryltetradecane
CID 151616748
1-diheptoxyphosphoryloctadecane
CID 153322672
1-dibutoxyphosphoryloctacosane
CID 141204672
1-[2,2-dimethylpropoxy(propyl)phosphoryl]oxy-2,2-dimethylpropane
CID 14898577
1-[butyl(2-methylpropoxy)phosphoryl]oxydodecane
CID 91716241
1-[butyl(2-methylpropoxy)phosphoryl]oxyoctadecane
CID 91716506

Frequently Asked Questions

What is the IUPAC name of 1-[butyl(2,2-dimethylpropoxy)phosphoryl]oxyheptadecane?
The IUPAC name of 1-[butyl(2,2-dimethylpropoxy)phosphoryl]oxyheptadecane (CID 91716431) is 1-[butyl(2,2-dimethylpropoxy)phosphoryl]oxyheptadecane.
What is the SMILES notation for 1-[butyl(2,2-dimethylpropoxy)phosphoryl]oxyheptadecane?
The canonical SMILES for 1-[butyl(2,2-dimethylpropoxy)phosphoryl]oxyheptadecane is CCCCCCCCCCCCCCCCCOP(=O)(CCCC)OCC(C)(C)C.
What is the InChIKey of 1-[butyl(2,2-dimethylpropoxy)phosphoryl]oxyheptadecane?
The InChIKey is CTOMBIUZLVJKTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H55O3P/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28-30(27,24-9-7-2)29-25-26(3,4)5/h6-25H2,1-5H3.
What are the key properties of 1-[butyl(2,2-dimethylpropoxy)phosphoryl]oxyheptadecane?
1-[butyl(2,2-dimethylpropoxy)phosphoryl]oxyheptadecane has a molecular weight of 446.70 g/mol, XLogP of 9.93, 22 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[butyl(2,2-dimethylpropoxy)phosphoryl]oxyheptadecane is sourced from PubChem (CID 91716431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).